XOP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | P | sing | 1.81Å | 1.73Å | |
| C3 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | C7 | sing | 1.53Å | 1.57Å | |
| O2 | C7 | sing | 1.43Å | 1.49Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.54Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.55Å | 1.54Å | |
| N | C9 | sing | 1.49Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | N | sing | 1.47Å | 1.53Å | |
| C12 | N | sing | 1.49Å | 1.49Å | |
| P | O1 | doub | 1.48Å | 1.45Å | |
| O3 | HO3 | sing | 0.97Å | 0.00Å | |
| O2 | P | sing | 1.61Å | 1.54Å | |
| O3 | P | sing | 1.61Å | 13.16Å | |
| C11 | C10 | sing | 1.54Å | 1.58Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.57Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.54Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 113.6° | 120.0° |
| C2 | C1 | P | 125.8° | 120.0° |
| C1 | C2 | C3 | 121.8° | 120.0° |
| C1 | C2 | H2 | 119.1° | 120.0° |
| C6 | C1 | P | 120.6° | 120.0° |
| C1 | C6 | C5 | 125.3° | 120.0° |
| C1 | C6 | H6 | 117.4° | 120.0° |
| C1 | P | O1 | 114.0° | 109.4° |
| C1 | P | O2 | 104.9° | 109.5° |
| C1 | P | O3 | 82.8° | 109.5° |
| C3 | C2 | H2 | 119.1° | 120.0° |
| C2 | C3 | C4 | 121.8° | 120.0° |
| C2 | C3 | H3 | 119.1° | 120.0° |
| C4 | C3 | H3 | 119.1° | 120.0° |
| C3 | C4 | C5 | 117.0° | 120.0° |
| C3 | C4 | H4 | 121.5° | 120.0° |
| C5 | C4 | H4 | 121.5° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 117.4° | 120.0° |
| C13 | C7 | O2 | 99.8° | 109.4° |
| C13 | C7 | C8 | 113.1° | 109.7° |
| C13 | C7 | H7 | 114.9° | 109.4° |
| C7 | C13 | C12 | 115.3° | 108.9° |
| C7 | C13 | H13 | 107.6° | 109.2° |
| C7 | C13 | H13A | 106.2° | 109.9° |
| O2 | C7 | C8 | 113.5° | 109.5° |
| O2 | C7 | H7 | 114.5° | 109.4° |
| C7 | O2 | P | 116.4° | 123.0° |
| C8 | C7 | H7 | 101.7° | 109.4° |
| C7 | C8 | C9 | 113.9° | 108.9° |
| C7 | C8 | H8 | 108.0° | 109.6° |
| C7 | C8 | H8A | 107.0° | 109.5° |
| C9 | C8 | H8 | 108.0° | 109.6° |
| C9 | C8 | H8A | 107.0° | 109.6° |
| C8 | C9 | C10 | 114.9° | 107.8° |
| C8 | C9 | N | 106.2° | 107.2° |
| C8 | C9 | H9 | 105.6° | 112.1° |
| H8 | C8 | H8A | 113.0° | 109.6° |
| C10 | C9 | N | 100.1° | 104.8° |
| C10 | C9 | H9 | 111.2° | 112.2° |
| C9 | C10 | C11 | 107.1° | 104.9° |
| C9 | C10 | H10 | 110.3° | 110.4° |
| C9 | C10 | H10A | 110.8° | 110.3° |
| N | C9 | H9 | 119.2° | 112.2° |
| C9 | N | C14 | 116.8° | 111.0° |
| C9 | N | C12 | 106.2° | 103.4° |
| C14 | N | C12 | 107.3° | 111.0° |
| N | C14 | H14 | 109.5° | 109.5° |
| N | C14 | H14A | 109.4° | 109.5° |
| N | C14 | H14B | 109.5° | 109.4° |
| N | C12 | C11 | 104.0° | 103.9° |
| N | C12 | C13 | 105.9° | 107.3° |
| N | C12 | H12 | 114.5° | 112.6° |
| O1 | P | O2 | 112.9° | 109.5° |
| O1 | P | O3 | 33.5° | 109.5° |
| HO3 | O3 | P | 90.0° | 114.0° |
| O2 | P | O3 | 112.7° | 109.5° |
| C11 | C10 | H10 | 110.3° | 110.4° |
| C11 | C10 | H10A | 110.8° | 110.4° |
| C10 | C11 | C12 | 103.7° | 104.6° |
| C10 | C11 | H11 | 111.4° | 110.3° |
| C10 | C11 | H11A | 112.7° | 110.4° |
| H10 | C10 | H10A | 107.7° | 110.3° |
| C12 | C11 | H11 | 111.4° | 110.3° |
| C12 | C11 | H11A | 112.7° | 110.7° |
| C11 | C12 | C13 | 107.5° | 107.6° |
| C11 | C12 | H12 | 113.0° | 112.2° |
| H11 | C11 | H11A | 105.1° | 110.4° |
| C13 | C12 | H12 | 111.4° | 112.7° |
| C12 | C13 | H13 | 107.6° | 109.6° |
| C12 | C13 | H13A | 106.3° | 109.6° |
| H13 | C13 | H13A | 114.1° | 109.7° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | P | 179.9° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 2.0° | 0.1° |
| C1 | C2 | C3 | H3 | 178.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | H6 | 179.7° | 179.7° |
| C2 | C1 | P | O1 | 153.5° | 114.7° |
| C2 | C1 | P | O2 | 29.5° | 5.3° |
| C2 | C1 | P | O3 | 141.1° | 125.3° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.9° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 179.1° | 180.0° |
| C6 | C1 | P | O1 | 26.6° | 65.0° |
| C6 | C1 | P | O2 | 150.7° | 175.0° |
| C6 | C1 | P | O3 | 39.0° | 55.0° |
| P | C1 | C2 | C3 | 179.9° | 179.8° |
| P | C1 | C2 | H2 | 0.1° | 0.3° |
| P | C1 | C6 | C5 | 179.6° | 179.7° |
| P | C1 | C6 | H6 | 0.4° | 0.0° |
| C1 | P | O2 | C7 | 158.1° | 175.0° |
| C1 | P | O1 | O2 | 119.6° | 120.0° |
| C1 | P | O1 | O3 | 22.7° | 120.0° |
| C1 | P | O3 | HO3 | 90.0° | 60.0° |
| C1 | P | O2 | O3 | 88.3° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 3.1° | 0.0° |
| C2 | C3 | C4 | H4 | 176.9° | 180.0° |
| H2 | C2 | C3 | C4 | 178.0° | 180.0° |
| H2 | C2 | C3 | H3 | 2.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.6° | 0.0° |
| C3 | C4 | C5 | H5 | 177.4° | 180.0° |
| H3 | C3 | C4 | C5 | 176.9° | 180.0° |
| H3 | C3 | C4 | H4 | 3.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.1° | 179.7° |
| H4 | C4 | C5 | C6 | 177.5° | 179.9° |
| H4 | C4 | C5 | H5 | 2.6° | 0.0° |
| H5 | C5 | C6 | H6 | 0.9° | 0.3° |
| C13 | C7 | O2 | C8 | 120.6° | 120.3° |
| C13 | C7 | O2 | H7 | 123.3° | 119.9° |
| C13 | C7 | C8 | H7 | 123.7° | 120.0° |
| C13 | C7 | C8 | C9 | 36.0° | 54.1° |
| C13 | C7 | C8 | H8 | 84.0° | 65.8° |
| C13 | C7 | C8 | H8A | 154.0° | 174.0° |
| C7 | C13 | C12 | N | 50.5° | 64.1° |
| C13 | C7 | O2 | P | 126.8° | 119.8° |
| C7 | C13 | C12 | C11 | 60.2° | 47.2° |
| C7 | C13 | C12 | H13 | 120.0° | 119.4° |
| C7 | C13 | C12 | H13A | 117.4° | 120.2° |
| C7 | C13 | C12 | H12 | 175.5° | 171.5° |
| C7 | C13 | H13 | H13A | 117.6° | 120.5° |
| O2 | C7 | C8 | H7 | 123.5° | 119.9° |
| O2 | C7 | C8 | C9 | 76.8° | 66.0° |
| O2 | C7 | C8 | H8 | 163.3° | 174.1° |
| O2 | C7 | C8 | H8A | 41.3° | 53.9° |
| C7 | O2 | P | O1 | 77.2° | 55.1° |
| C7 | O2 | P | O3 | 113.6° | 65.0° |
| O2 | C7 | C13 | C12 | 87.8° | 66.0° |
| O2 | C7 | C13 | H13 | 32.2° | 53.6° |
| O2 | C7 | C13 | H13A | 154.8° | 173.9° |
| C7 | C8 | C9 | H8 | 120.0° | 119.9° |
| C7 | C8 | C9 | H8A | 118.0° | 119.8° |
| C7 | C8 | H8 | H8A | 118.2° | 120.2° |
| C7 | C8 | C9 | C10 | 52.9° | 48.2° |
| C7 | C8 | C9 | N | 56.8° | 64.2° |
| C7 | C8 | C9 | H9 | 175.7° | 172.2° |
| C8 | C7 | O2 | P | 112.7° | 119.9° |
| C8 | C7 | C13 | C12 | 33.1° | 54.1° |
| C8 | C7 | C13 | H13 | 153.1° | 173.7° |
| C8 | C7 | C13 | H13A | 84.3° | 66.0° |
| H7 | C7 | C8 | C9 | 159.7° | 174.1° |
| H7 | C7 | C8 | H8 | 39.8° | 54.2° |
| H7 | C7 | C8 | H8A | 82.2° | 66.0° |
| H7 | C7 | O2 | P | 3.5° | 0.0° |
| H7 | C7 | C13 | C12 | 149.2° | 174.1° |
| H7 | C7 | C13 | H13 | 90.8° | 66.3° |
| H7 | C7 | C13 | H13A | 31.7° | 54.1° |
| C9 | C8 | H8 | H8A | 118.2° | 120.4° |
| C8 | C9 | C10 | N | 113.2° | 114.0° |
| C8 | C9 | C10 | H9 | 119.9° | 124.0° |
| C8 | C9 | N | H9 | 118.9° | 123.5° |
| C8 | C9 | N | C14 | 163.8° | 168.4° |
| C8 | C9 | N | C12 | 76.5° | 72.6° |
| C8 | C9 | C10 | C11 | 84.2° | 88.5° |
| C8 | C9 | C10 | H10 | 155.8° | 152.6° |
| C8 | C9 | C10 | H10A | 36.7° | 30.4° |
| H8 | C8 | C9 | C10 | 172.8° | 168.1° |
| H8 | C8 | C9 | N | 63.2° | 55.7° |
| H8 | C8 | C9 | H9 | 64.3° | 67.9° |
| H8A | C8 | C9 | C10 | 65.2° | 71.6° |
| H8A | C8 | C9 | N | 174.8° | 176.0° |
| H8A | C8 | C9 | H9 | 57.7° | 52.4° |
| C10 | C9 | N | H9 | 121.3° | 122.0° |
| C10 | C9 | N | C14 | 76.4° | 77.2° |
| C10 | C9 | N | C12 | 43.3° | 41.9° |
| C9 | C10 | C11 | H10 | 120.0° | 118.9° |
| C9 | C10 | C11 | H10A | 120.9° | 118.9° |
| C9 | C10 | H10 | H10A | 121.0° | 122.2° |
| C9 | C10 | C11 | C12 | 5.7° | 0.3° |
| C9 | C10 | C11 | H11 | 125.7° | 118.9° |
| C9 | C10 | C11 | H11A | 116.4° | 118.8° |
| C9 | N | C14 | C12 | 119.1° | 114.4° |
| N | C9 | C10 | C11 | 29.0° | 25.4° |
| N | C9 | C10 | H10 | 91.0° | 93.4° |
| N | C9 | C10 | H10A | 149.9° | 144.4° |
| C9 | N | C12 | C11 | 41.0° | 41.3° |
| C9 | N | C12 | C13 | 72.2° | 72.6° |
| C9 | N | C12 | H12 | 164.8° | 162.9° |
| C9 | N | C14 | H14 | 57.8° | 59.9° |
| C9 | N | C14 | H14A | 62.2° | 180.0° |
| C9 | N | C14 | H14B | 177.8° | 60.0° |
| H9 | C9 | N | C14 | 44.9° | 44.8° |
| H9 | C9 | N | C12 | 164.6° | 163.9° |
| H9 | C9 | C10 | C11 | 155.9° | 147.5° |
| H9 | C9 | C10 | H10 | 35.9° | 28.6° |
| H9 | C9 | C10 | H10A | 83.2° | 93.6° |
| C14 | N | C12 | C11 | 84.7° | 77.8° |
| C14 | N | C12 | C13 | 162.2° | 168.3° |
| C14 | N | C12 | H12 | 39.1° | 43.8° |
| N | C14 | H14 | H14A | 120.0° | 120.1° |
| N | C14 | H14 | H14B | 120.0° | 120.0° |
| N | C14 | H14A | H14B | 120.0° | 119.9° |
| N | C12 | C11 | C10 | 20.5° | 24.9° |
| N | C12 | C11 | C13 | 112.0° | 113.6° |
| N | C12 | C11 | H12 | 124.7° | 121.9° |
| N | C12 | C11 | H11 | 99.5° | 93.8° |
| N | C12 | C11 | H11A | 142.6° | 143.8° |
| N | C12 | C13 | H12 | 125.0° | 124.4° |
| N | C12 | C13 | H13 | 170.5° | 176.5° |
| N | C12 | C13 | H13A | 66.8° | 56.1° |
| C12 | N | C14 | H14 | 176.9° | 54.5° |
| C12 | N | C14 | H14A | 56.9° | 65.6° |
| C12 | N | C14 | H14B | 63.1° | 174.5° |
| O1 | P | O3 | HO3 | 90.0° | 179.9° |
| O1 | P | O2 | O3 | 36.4° | 120.0° |
| HO3 | O3 | P | O2 | 90.0° | 60.0° |
| C11 | C10 | H10 | H10A | 121.0° | 122.3° |
| C10 | C11 | C12 | H11 | 120.0° | 118.6° |
| C10 | C11 | C12 | H11A | 122.1° | 118.9° |
| C10 | C11 | H11 | H11A | 122.4° | 122.3° |
| C10 | C11 | C12 | C13 | 91.5° | 88.7° |
| C10 | C11 | C12 | H12 | 145.2° | 146.8° |
| H10 | C10 | C11 | C12 | 114.3° | 118.6° |
| H10 | C10 | C11 | H11 | 5.7° | 0.0° |
| H10 | C10 | C11 | H11A | 123.6° | 122.3° |
| H10A | C10 | C11 | C12 | 126.6° | 119.1° |
| H10A | C10 | C11 | H11 | 113.4° | 122.3° |
| H10A | C10 | C11 | H11A | 4.5° | 0.0° |
| C12 | C11 | H11 | H11A | 122.4° | 122.6° |
| C11 | C12 | C13 | H12 | 124.3° | 124.2° |
| C11 | C12 | C13 | H13 | 59.8° | 72.2° |
| C11 | C12 | C13 | H13A | 177.6° | 167.4° |
| H11 | C11 | C12 | C13 | 148.5° | 152.7° |
| H11 | C11 | C12 | H12 | 25.2° | 28.1° |
| H11A | C11 | C12 | C13 | 30.6° | 30.2° |
| H11A | C11 | C12 | H12 | 92.7° | 94.3° |
| C12 | C13 | H13 | H13A | 117.6° | 120.3° |
| H12 | C12 | C13 | H13 | 64.5° | 52.1° |
| H12 | C12 | C13 | H13A | 58.2° | 68.3° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
